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quantum-espresso/atomic
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giannozz f3feb6aef2 - no beta functions in PP generation? no problem ! 
- the present algorithm for locating zeros in find_coeff i) was absurd,
  ii) under some circumstances it could take an inordinate amount of time.
  While i) still holds, ii) should be fixed now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2616 c92efa57-630b-4861-b058-cf58834340f0
 		2005-12-19 17:51:55 +00:00
..
Makefile More atomic code cleanup 2005-12-13 17:58:01 +00:00
add_exchange.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
all_electron.f90 Calculation of the frequency dependent atomic polarizability and van der Waals 2005-11-24 16:11:56 +00:00
ascheq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ascheqlocps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ascheqps.f90 New way to perform Newton algorithm in ascheqps routine. It seams to 2005-12-15 13:34:25 +00:00
atomic_paw.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
c6_tfvw.f90 calculation of derivatives of exchange-correlation functional moved to 2005-12-04 16:36:03 +00:00
cfdsol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
chargeps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_chi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_det.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_phi.f90 Do not print unnecessary warning 2005-11-04 17:22:33 +00:00
compute_phipot.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_phius.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_solution.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
descreening.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dfx_new.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dir_outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dirsol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dmixp.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
do_mesh.f90 changed rab(mesh) into rab(ndm) in variable declaration 2005-10-07 07:00:25 +00:00
drho0ofvx.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhoofv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvex.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
el_config.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
elsd.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
elsdps.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
esic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
exc_t.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
find_qi.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
gener_pseudo.f90 - no beta functions in PP generation? no problem ! 2005-12-19 17:51:55 +00:00
green.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hartree.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
int_0_inf_dr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
integrate_inward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
integrate_outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
intref.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
inward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ld1.f90 Oops... 2005-10-25 13:34:49 +00:00
ld1_readin.f90 Allow noninteger valence charge for half core-hole PP generation 2005-12-15 10:31:59 +00:00
ld1_setup.f90 fixing a bug in OEP atomic calculation introduced on 2005-11-05 version 2005-12-14 08:20:09 +00:00
ld1_writeout.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
ld1inc.f90 - it is possible to specify j=l-1/2 and j=l+1/2 states for relativistic 2005-12-13 16:38:50 +00:00
lderiv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
lderivps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
lschps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
new_potential.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
newd_at.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
nodenum.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
normalize.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
occ_spin.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
parameters.f90 Added missing copyright notice 2005-03-21 14:33:57 +00:00
pseudovloc.f90 - no beta functions in PP generation? no problem ! 2005-12-19 17:51:55 +00:00
read_newpseudo.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
read_pseudo.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
read_pseudoupf.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
run_pseudo.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
run_test.f90 Small bug fix in the guess of core radii. 2005-12-14 09:40:17 +00:00
scf.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
seriebes.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
series.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_rho_core.f90 Removed line 2005-10-10 10:35:48 +00:00
set_sl3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic_correction.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
start_potps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
starting_potential.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trou.f90 - no beta functions in PP generation? no problem ! 2005-12-19 17:51:55 +00:00
vdpack.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vext.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vpack.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vxc_t.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
vxcgc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_cpmd.f90 alfa_core was not initialized 2005-11-22 13:33:41 +00:00
write_paw_recon.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_pseudo.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_results.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_resultsps.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_upf.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00